15-bromo-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-5-amine

C14H9BrN4 — CID 53330461

IUPAC15-bromo-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-5-amine
SMILESNc1ccc2c(ccc3nc4ncc(Br)cc4n32)c1
InChIInChI=1S/C14H9BrN4/c15-9-6-12-14(17-7-9)18-13-4-1-8-5-10(16)2-3-11(8)19(12)13/h1-7H,16H2
InChIKeyJXSNKLSNPKSBCQ-UHFFFAOYSA-N
MW313.16 g/mol
LogP3.38
Rot. Bonds

About 15-bromo-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-5-amine

15-bromo-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-5-amine (PubChem CID 53330461) has the molecular formula C14H9BrN4 and a molecular weight of 313.16 g/mol. Its IUPAC name is 15-bromo-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-5-amine.

Molecular Properties

Compound Name15-bromo-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-5-amine
PubChem CID53330461
Molecular FormulaC14H9BrN4
Molecular Weight313.16 g/mol
Exact Mass312.00
IUPAC Name15-bromo-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-5-amine
SMILESNc1ccc2c(ccc3nc4ncc(Br)cc4n32)c1
InChIInChI=1S/C14H9BrN4/c15-9-6-12-14(17-7-9)18-13-4-1-8-5-10(16)2-3-11(8)19(12)13/h1-7H,16H2
InChIKeyJXSNKLSNPKSBCQ-UHFFFAOYSA-N
XLogP3.38
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 15-bromo-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-bromo-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-5-amine?
The IUPAC name of 15-bromo-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-5-amine (CID 53330461) is 15-bromo-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-5-amine.
What is the SMILES notation for 15-bromo-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-5-amine?
The canonical SMILES for 15-bromo-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-5-amine is Nc1ccc2c(ccc3nc4ncc(Br)cc4n32)c1.
What is the InChIKey of 15-bromo-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-5-amine?
The InChIKey is JXSNKLSNPKSBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4/c15-9-6-12-14(17-7-9)18-13-4-1-8-5-10(16)2-3-11(8)19(12)13/h1-7H,16H2.
What are the key properties of 15-bromo-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-5-amine?
15-bromo-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-5-amine has a molecular weight of 313.16 g/mol, XLogP of 3.38, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-5-amine is sourced from PubChem (CID 53330461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).